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MMsINC code: MMs01713840

Type: Tautomer
Formula: C₂₃H₃₂N₂O₃

SMILES:

O(C(c1ccccc1C)c1ccccc1)CC(O)CN1CCN(CC1)CCO

InChI:

InChI=1/C23H32N2O3/c1-19-7-5-6-10-22(19)23(20-8-3-2-4-9-20)28-18-21(27)17-25-13-11-24(12-14-25)15-16-26/h2-10,21,23,26-27H,11-18H2,1H3/t21-,23+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.622 kcal/mol

Physical Properties
Molecular Weight: 384.52 g/mol	logS: -3.28244	SlogP: 2.16732	Reactive groups: 0

Topological Properties
Globularity: 0.0970872	Sterimol/B1: 2.55594	Sterimol/B2: 3.69517	Sterimol/B3: 6.44582
Sterimol/B4: 7.34427	Sterimol/L: 18.5377

Surface and Volume Properties
Accessible surface: 706.842	Positive charged surface: 512.029	Negative charged surface: 194.813	Volume: 397.75
Hydrophobic surface: 612.59	Hydrophilic surface: 94.252

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01713839
ENAMINE-ZINC06937439